FMO DATABASE

FMODB ID: 5NNQZ

Calculation Name: 5DQS-A-Xray372

Preferred Name: Elongation factor 1-beta

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5DQS

Chain ID: A

ChEMBL ID: CHEMBL4295731

UniProt ID: P24534

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2555319.627533
FMO2-HF: Nuclear repulsion	2470899.129178
FMO2-HF: Total energy	-84420.498354
FMO2-MP2: Total energy	-84668.209762

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-1.855	0.082999999999999	-0.011	-1.17	-0.757	0.006

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	ALA	0	-0.003	0.004	3.845	-2.190	-0.252	-0.011	-1.170	-0.757	0.006
4	A	3	ALA	0	0.048	0.022	6.213	0.391	0.391	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.036	0.031	8.099	0.078	0.078	0.000	0.000	0.000	0.000
6	A	5	THR	0	-0.052	-0.017	11.646	0.083	0.083	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.027	-0.014	15.322	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.046	-0.027	17.432	0.058	0.058	0.000	0.000	0.000	0.000
9	A	8	THR	0	0.030	-0.027	21.023	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	9	TYR	0	0.013	0.026	23.635	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.034	-0.012	26.063	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.889	-0.940	26.488	-0.188	-0.188	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.012	0.005	24.636	0.017	0.017	0.000	0.000	0.000	0.000
14	A	13	TRP	0	0.057	0.018	24.396	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.865	0.920	23.653	0.202	0.202	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.000	-0.001	20.596	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	16	PHE	0	0.025	0.005	19.579	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.889	0.958	19.591	0.282	0.282	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.012	-0.002	15.527	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.004	0.001	14.939	-0.067	-0.067	0.000	0.000	0.000	0.000
21	A	20	ILE	0	0.021	0.005	15.958	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	21	ALA	0	-0.002	-0.007	13.568	0.012	0.012	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.014	0.009	11.150	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	23	GLN	0	-0.049	-0.010	11.226	0.025	0.025	0.000	0.000	0.000	0.000
25	A	24	TYR	0	-0.019	-0.018	12.511	0.060	0.060	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.046	-0.030	7.654	0.068	0.068	0.000	0.000	0.000	0.000
27	A	26	GLY	0	0.042	0.025	7.037	0.027	0.027	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.030	-0.005	7.143	-0.095	-0.095	0.000	0.000	0.000	0.000
29	A	28	GLN	0	-0.040	-0.030	5.532	0.303	0.303	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.011	-0.008	10.091	-0.048	-0.048	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.850	0.908	12.999	0.652	0.652	0.000	0.000	0.000	0.000
32	A	31	VAL	0	0.043	0.019	15.895	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	32	LEU	0	-0.041	-0.012	19.262	0.036	0.036	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.033	-0.010	21.943	0.001	0.001	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.059	0.023	25.167	0.012	0.012	0.000	0.000	0.000	0.000
36	A	35	PRO	0	-0.045	-0.011	24.417	0.006	0.006	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.009	0.001	24.976	0.011	0.011	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.005	0.010	27.926	0.005	0.005	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.026	-0.020	31.122	0.007	0.007	0.000	0.000	0.000	0.000
40	A	39	HIS	0	0.021	-0.010	25.891	0.008	0.008	0.000	0.000	0.000	0.000
41	A	40	PHE	0	-0.018	0.004	24.387	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	41	GLY	0	0.046	0.025	27.988	0.013	0.013	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.013	-0.013	30.370	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	43	THR	0	0.051	0.025	26.580	0.008	0.008	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.016	-0.003	26.873	0.005	0.005	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.863	0.931	27.866	0.166	0.166	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.009	0.010	27.810	0.008	0.008	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.062	0.008	28.647	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.763	-0.857	22.885	-0.221	-0.221	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.031	0.000	23.061	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.016	0.003	24.285	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.822	0.904	21.308	0.210	0.210	0.000	0.000	0.000	0.000
53	A	52	LYS	1	0.810	0.905	19.199	0.301	0.301	0.000	0.000	0.000	0.000
54	A	53	PHE	0	-0.010	-0.034	17.792	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	54	PRO	0	0.038	0.034	22.746	0.016	0.016	0.000	0.000	0.000	0.000
56	A	55	ALA	0	-0.030	-0.012	25.056	0.014	0.014	0.000	0.000	0.000	0.000
57	A	56	GLY	0	-0.005	0.013	26.204	0.013	0.013	0.000	0.000	0.000	0.000
58	A	57	LYS	1	0.814	0.884	23.251	0.278	0.278	0.000	0.000	0.000	0.000
59	A	58	VAL	0	0.005	0.039	23.513	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	59	PRO	0	-0.078	-0.063	20.207	0.021	0.021	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.036	-0.015	19.540	0.005	0.005	0.000	0.000	0.000	0.000
62	A	61	PHE	0	0.008	-0.001	10.419	0.015	0.015	0.000	0.000	0.000	0.000
63	A	62	GLU	-1	-0.746	-0.863	14.911	-0.354	-0.354	0.000	0.000	0.000	0.000
64	A	63	GLY	0	0.007	0.006	10.706	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.817	-0.925	9.428	-0.627	-0.627	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.908	-0.951	8.359	-1.027	-1.027	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.010	-0.002	10.954	0.102	0.102	0.000	0.000	0.000	0.000
68	A	67	PHE	0	-0.046	-0.002	10.760	0.072	0.072	0.000	0.000	0.000	0.000
69	A	68	CYS	0	-0.045	-0.019	12.795	-0.035	-0.035	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.006	-0.002	13.749	0.030	0.030	0.000	0.000	0.000	0.000
71	A	70	PHE	0	0.035	0.005	16.456	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.728	-0.835	19.167	-0.241	-0.241	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.037	-0.039	19.003	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	73	ASN	0	0.015	-0.007	18.746	-0.047	-0.047	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.009	0.011	16.710	-0.035	-0.035	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.004	0.007	14.560	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.031	0.013	13.664	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	77	TYR	0	0.050	0.037	12.184	-0.085	-0.085	0.000	0.000	0.000	0.000
79	A	78	TYR	0	0.016	0.012	7.848	-0.177	-0.177	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.022	-0.005	8.950	-0.372	-0.372	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.004	0.002	9.780	0.072	0.072	0.000	0.000	0.000	0.000
82	A	81	ASN	0	0.003	-0.019	7.993	-0.339	-0.339	0.000	0.000	0.000	0.000
83	A	82	GLU	-1	-0.933	-0.974	9.040	-0.035	-0.035	0.000	0.000	0.000	0.000
84	A	83	GLU	-1	-0.875	-0.931	10.837	-0.130	-0.130	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.057	-0.015	12.608	0.028	0.028	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.849	0.917	7.216	1.327	1.327	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.003	0.005	14.416	0.034	0.034	0.000	0.000	0.000	0.000
88	A	87	SER	0	0.018	0.006	14.503	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	88	THR	0	-0.023	-0.019	15.518	0.021	0.021	0.000	0.000	0.000	0.000
90	A	89	PRO	0	0.060	0.020	18.650	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	90	GLU	-1	-0.839	-0.905	20.274	-0.080	-0.080	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.009	-0.004	19.094	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.022	0.010	17.288	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	93	ALA	0	-0.018	-0.008	19.008	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	94	GLN	0	-0.002	-0.014	22.476	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	95	VAL	0	-0.003	0.004	17.815	0.001	0.001	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.016	0.006	19.998	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.016	0.018	22.180	0.011	0.011	0.000	0.000	0.000	0.000
99	A	98	TRP	0	0.011	-0.004	24.216	0.007	0.007	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.026	-0.007	20.428	0.001	0.001	0.000	0.000	0.000	0.000
101	A	100	SER	0	-0.024	-0.032	23.895	0.000	0.000	0.000	0.000	0.000	0.000
102	A	101	PHE	0	0.004	0.015	26.483	0.009	0.009	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.000	-0.011	26.212	0.009	0.009	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.842	-0.931	25.358	-0.223	-0.223	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.027	-0.019	28.504	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.824	-0.904	31.641	-0.103	-0.103	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.033	-0.012	29.824	0.007	0.007	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.014	-0.006	29.001	0.004	0.004	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.018	0.032	32.227	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	PRO	0	0.034	0.029	35.477	0.004	0.004	0.000	0.000	0.000	0.000
111	A	110	ALA	0	0.055	0.016	34.123	0.006	0.006	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.040	-0.028	34.341	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	THR	0	-0.067	-0.035	36.564	0.005	0.005	0.000	0.000	0.000	0.000
114	A	113	TRP	0	0.002	-0.009	39.728	0.005	0.005	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.015	-0.004	36.062	0.003	0.003	0.000	0.000	0.000	0.000
116	A	115	PHE	0	0.032	0.013	33.879	0.001	0.001	0.000	0.000	0.000	0.000
117	A	116	PRO	0	0.011	0.018	39.473	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	THR	0	-0.110	-0.044	40.407	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	-0.033	-0.026	36.117	0.000	0.000	0.000	0.000	0.000	0.000
120	A	119	GLY	0	0.031	0.029	40.614	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.089	-0.043	37.189	0.000	0.000	0.000	0.000	0.000	0.000
122	A	121	MET	0	-0.019	-0.017	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.026	0.026	42.543	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	HIS	0	0.053	0.033	45.899	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	124	ASN	0	0.035	0.019	47.209	0.005	0.005	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.875	0.916	48.445	0.057	0.057	0.000	0.000	0.000	0.000
127	A	126	GLN	0	0.048	0.036	49.847	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	127	ALA	0	0.048	0.034	45.292	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	128	THR	0	0.003	-0.026	44.394	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	129	GLU	-1	-0.767	-0.866	44.778	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	130	ASN	0	-0.025	-0.030	45.724	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.008	0.009	41.037	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.829	0.909	41.116	0.064	0.064	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.885	-0.947	42.257	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.805	-0.868	39.126	-0.089	-0.089	0.000	0.000	0.000	0.000
136	A	135	VAL	0	-0.010	-0.009	37.022	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.841	0.937	38.222	0.065	0.065	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.769	0.849	36.652	0.093	0.093	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.008	-0.001	33.721	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.024	-0.010	34.626	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	140	GLY	0	0.027	-0.006	36.398	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.044	-0.009	33.263	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.013	-0.001	30.130	0.000	0.000	0.000	0.000	0.000	0.000
144	A	143	ASP	-1	-0.784	-0.878	33.293	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.021	-0.024	35.737	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	TYR	0	-0.036	-0.004	27.573	0.007	0.007	0.000	0.000	0.000	0.000
147	A	146	LEU	0	0.018	0.003	28.496	0.002	0.002	0.000	0.000	0.000	0.000
148	A	147	LYS	1	0.840	0.943	32.223	0.062	0.062	0.000	0.000	0.000	0.000
149	A	148	THR	0	-0.032	-0.024	33.681	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.927	0.978	28.360	0.079	0.079	0.000	0.000	0.000	0.000
151	A	150	THR	0	-0.016	0.002	26.215	0.001	0.001	0.000	0.000	0.000	0.000
152	A	151	PHE	0	-0.008	-0.026	23.218	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	152	LEU	0	-0.041	-0.026	24.323	0.010	0.010	0.000	0.000	0.000	0.000
154	A	153	VAL	0	-0.005	-0.005	21.090	0.010	0.010	0.000	0.000	0.000	0.000
155	A	154	GLY	0	0.015	0.017	21.861	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	155	GLU	-1	-0.846	-0.928	22.166	-0.069	-0.069	0.000	0.000	0.000	0.000
157	A	156	ARG	1	0.863	0.928	18.145	0.072	0.072	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.024	0.033	17.984	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	158	THR	0	0.020	0.015	17.088	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	159	LEU	0	0.021	-0.012	14.526	0.004	0.004	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.005	0.025	18.268	0.009	0.009	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.722	-0.874	21.616	-0.164	-0.164	0.000	0.000	0.000	0.000
163	A	162	ILE	0	0.023	0.018	16.813	0.009	0.009	0.000	0.000	0.000	0.000
164	A	163	THR	0	0.000	-0.008	20.580	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	164	VAL	0	0.009	0.017	22.678	0.013	0.013	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.005	0.006	24.338	0.013	0.013	0.000	0.000	0.000	0.000
167	A	166	CYS	0	-0.048	-0.029	22.653	0.007	0.007	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.047	-0.041	25.580	0.005	0.005	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.035	-0.014	28.096	0.013	0.013	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.009	0.011	26.805	0.012	0.012	0.000	0.000	0.000	0.000
171	A	170	TRP	0	0.052	-0.002	29.944	0.014	0.014	0.000	0.000	0.000	0.000
172	A	171	LEU	0	0.037	0.027	32.974	0.008	0.008	0.000	0.000	0.000	0.000
173	A	172	TYR	0	0.012	-0.020	32.129	0.008	0.008	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.914	0.989	31.059	0.145	0.145	0.000	0.000	0.000	0.000
175	A	174	GLN	0	-0.028	-0.020	35.126	0.002	0.002	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.027	-0.007	38.025	0.006	0.006	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.013	0.020	35.557	0.005	0.005	0.000	0.000	0.000	0.000
178	A	177	GLU	-1	-0.720	-0.832	39.327	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	178	PRO	0	-0.020	-0.012	41.730	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	SER	0	-0.032	-0.027	42.739	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	PHE	0	0.010	0.009	40.656	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.902	0.929	37.618	0.077	0.077	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.016	0.005	39.875	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ALA	0	-0.040	-0.013	42.429	0.002	0.002	0.000	0.000	0.000	0.000
185	A	184	PHE	0	-0.014	0.002	37.583	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.029	0.019	37.350	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	ASN	0	-0.009	-0.026	34.480	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.038	0.020	32.310	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	188	ASN	0	0.027	0.013	32.074	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	189	ARG	1	0.871	0.934	30.509	0.072	0.072	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.036	-0.006	25.662	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	PHE	0	0.022	0.011	27.983	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.010	-0.014	28.356	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	193	THR	0	0.003	-0.010	25.805	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	CYS	0	-0.022	-0.003	24.102	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	195	ILE	0	-0.042	-0.020	23.671	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	196	ASN	0	-0.056	-0.036	25.532	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.079	-0.022	20.722	0.011	0.011	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.028	0.002	19.385	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	199	GLN	0	0.050	0.020	15.180	0.010	0.010	0.000	0.000	0.000	0.000
201	A	200	PHE	0	0.029	0.004	18.302	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.854	0.910	21.106	0.105	0.105	0.000	0.000	0.000	0.000
203	A	202	ALA	0	-0.012	0.002	19.146	0.007	0.007	0.000	0.000	0.000	0.000
204	A	203	VAL	0	-0.057	-0.022	18.741	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.056	-0.031	21.744	0.009	0.009	0.000	0.000	0.000	0.000
206	A	205	GLY	0	0.023	0.031	24.879	0.011	0.011	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.874	-0.923	26.856	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	207	VAL	0	-0.015	-0.003	28.230	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.825	0.896	31.079	0.081	0.081	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.015	-0.019	33.036	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.032	0.018	36.230	0.006	0.006	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.795	-0.886	39.140	-0.067	-0.067	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.838	0.890	42.302	0.062	0.062	0.000	0.000	0.000	0.000
214	A	213	MET	0	-0.031	-0.024	43.153	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.002	0.021	41.814	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)